N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide

C12H20N4O4S — CID 62640031

IUPACN-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide
SMILESCCN(C)CCNS(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H20N4O4S/c1-4-15(3)8-7-14-21(19,20)10-5-6-11(13-2)12(9-10)16(17)18/h5-6,9,13-14H,4,7-8H2,1-3H3
InChIKeyOCVNBMWJYGOWNI-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.87
Rot. Bonds8

About N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide

N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide (PubChem CID 62640031) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide
PubChem CID62640031
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC NameN-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide
SMILESCCN(C)CCNS(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H20N4O4S/c1-4-15(3)8-7-14-21(19,20)10-5-6-11(13-2)12(9-10)16(17)18/h5-6,9,13-14H,4,7-8H2,1-3H3
InChIKeyOCVNBMWJYGOWNI-UHFFFAOYSA-N
XLogP0.87
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 82846355
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 63961223
4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 63002612
N-[2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]ethyl]acetamide
CID 62147495
4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148898
N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82846438
N-methyl-2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 60630712
N-butyl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142157
N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
CID 9187411
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697

Frequently Asked Questions

What is the IUPAC name of N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide (CID 62640031) is N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide is CCN(C)CCNS(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide?
The InChIKey is OCVNBMWJYGOWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-4-15(3)8-7-14-21(19,20)10-5-6-11(13-2)12(9-10)16(17)18/h5-6,9,13-14H,4,7-8H2,1-3H3.
What are the key properties of N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide?
N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 62640031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).